CAS 850568-53-5|[3-(2-cyanoeth-1-en-1-yl)phenyl]boronic acid|3-[(E)-Cyanoethenyl]benzeneboronic acid|3-[(E)-2-Cyanovinyl]benzeneboronic acid 95%|(2E)-3-(3-Boronophenyl)acrylonitrile|3-(2-cyanoeth-1-...

General Information

Structure

Molecular Formula

C₉H₈BNO₂

Molecular Mass

172.97632

Exact Mass

173.0648089

Charge

InChI

InChI=1S/C9H8BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-5,7,12-13H

InChIKey

YDSLGHLJEJPWNC-UHFFFAOYSA-N

Canonic Smiles

N#C/C=C/c1cccc(c1)B(O)O

Isomeric Smiles

B(c1cc(ccc1)/C=C/C#N)(O)O

Calculated Properties

JChem

Acid pKa

8.721751

H Acceptors

H Donor

LogD (pH = 5.5)

2.3315408

LogD (pH = 7.4)

2.3116832

Log P

2.3318

Molar Refractivity

46.5847

Polarizability

18.727026

Polar Surface Area

64.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

[3-(2-cyanoeth-1-en-1-yl)phenyl]boronic acid {3-[(1E)-2-cyanoeth-1-en-1-yl]phenyl}boronic acid

Synonyms

3-[(E)-Cyanoethenyl]benzeneboronic acid3-[(E)-2-Cyanovinyl]benzeneboronic acid 95%(2E)-3-(3-Boronophenyl)acrylonitrile3-(3-Boronophenyl)acrylonitrile3-(trans-2-Cyanovinyl)benzeneboronic acid3-(3-BORONOPHENYL)ACRYLONITRILE3-(反-2-氰基乙烯基)苯硼酸

IUPAC Traditional name

3-(2-cyanoeth-1-en-1-yl)phenylboronic acid 3-[(1E)-2-cyanoeth-1-en-1-yl]phenylboronic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID